2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide

C31H35N3O6 — CID 110210487

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide (PubChem CID 110210487) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide
• PubChem CID: 110210487
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N(C)Cc3ccccc3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C31H35N3O6/c1-19(35)33-24-13-11-21-15-27(38-3)30(39-4)31(40-5)29(21)22-12-14-25(26(36)16-23(22)24)32-17-28(37)34(2)18-20-9-7-6-8-10-20/h6-10,12,14-16,24H,11,13,17-18H2,1-5H3,(H,32,36)(H,33,35)
• InChIKey: PMYKWPMREPTLRA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide (CID 110210487) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide.

What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N(C)Cc3ccccc3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide?

The InChIKey is PMYKWPMREPTLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-19(35)33-24-13-11-21-15-27(38-3)30(39-4)31(40-5)29(21)22-12-14-25(26(36)16-23(22)24)32-17-28(37)34(2)18-20-9-7-6-8-10-20/h6-10,12,14-16,24H,11,13,17-18H2,1-5H3,(H,32,36)(H,33,35).

What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide has a molecular weight of 545.64 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 110210487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).